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PUBCHEM-ZINC05589042

 MMsINC code: MMs03315269
Type: Neutral
Formula: C19H15Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1cc(NCc2ccncc2)ccc1
InChI:   InChI=1/C19H15Cl2N3O/c20-14-4-5-17(18(21)10-14)19(25)24-16-3-1-2-15(11-16)23-12-13-6-8-22-9-7-13/h1-11,23H,12H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.255 g/mol  logS: -5.12967  SlogP: 5.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436613  Sterimol/B1: 2.53066  Sterimol/B2: 3.0764  Sterimol/B3: 4.31144
  Sterimol/B4: 8.30207  Sterimol/L: 18.5594 
 
 Surface and Volume Properties
  Accessible surface: 622.599  Positive charged surface: 328.127  Negative charged surface: 294.472  Volume: 332.125
  Hydrophobic surface: 560.539  Hydrophilic surface: 62.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.